5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

C27H20ClF3N4O5 — CID 90815615

IUPAC5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@@]12O[C@@](CCOc3ncc(C(F)(F)F)cc3Cl)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C27H20ClF3N4O5/c1-25-18(36)10-26(40-25,6-8-39-22-16(28)9-14(12-34-22)27(29,30)31)20-19(25)23(37)35(24(20)38)17-5-4-13(11-32)21-15(17)3-2-7-33-21/h2-5,7,9,12,18,36-38H,6,8,10H2,1H3/t18-,25-,26+/m1/s1
InChIKeyRYLGNJZAWRXNAN-IHMJZKOGSA-N
MW572.93 g/mol
LogP5.05
Rot. Bonds5

About 5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 90815615) has the molecular formula C27H20ClF3N4O5 and a molecular weight of 572.93 g/mol. Its IUPAC name is 5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID90815615
Molecular FormulaC27H20ClF3N4O5
Molecular Weight572.93 g/mol
Exact Mass572.11
IUPAC Name5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@@]12O[C@@](CCOc3ncc(C(F)(F)F)cc3Cl)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C27H20ClF3N4O5/c1-25-18(36)10-26(40-25,6-8-39-22-16(28)9-14(12-34-22)27(29,30)31)20-19(25)23(37)35(24(20)38)17-5-4-13(11-32)21-15(17)3-2-7-33-21/h2-5,7,9,12,18,36-38H,6,8,10H2,1H3/t18-,25-,26+/m1/s1
InChIKeyRYLGNJZAWRXNAN-IHMJZKOGSA-N
XLogP5.05
TPSA133.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.93
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 90815615) is 5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is C[C@@]12O[C@@](CCOc3ncc(C(F)(F)F)cc3Cl)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O.
What is the InChIKey of 5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is RYLGNJZAWRXNAN-IHMJZKOGSA-N. The full InChI is InChI=1S/C27H20ClF3N4O5/c1-25-18(36)10-26(40-25,6-8-39-22-16(28)9-14(12-34-22)27(29,30)31)20-19(25)23(37)35(24(20)38)17-5-4-13(11-32)21-15(17)3-2-7-33-21/h2-5,7,9,12,18,36-38H,6,8,10H2,1H3/t18-,25-,26+/m1/s1.
What are the key properties of 5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 572.93 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 90815615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).